Designed nonlocal pseudopotentials for enhanced transferability
Condensed Matter
2007-05-23 v1
Abstract
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48, 1425 (1982)]. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for the Ca atomic pseudopotential. Configuration testing, logarithmic derivatives and chemical hardness all confirm the accuracy of these new pseudopotentials.
Cite
@article{arxiv.cond-mat/9711163,
title = {Designed nonlocal pseudopotentials for enhanced transferability},
author = {Nicholas J. Ramer and Andrew M. Rappe},
journal= {arXiv preprint arXiv:cond-mat/9711163},
year = {2007}
}
Comments
ReVTeX,5 pages two-column format, 1 ps figure, submitted to Physical Review B - Rapid Communications